Crystallography Open Database

Information card for entry 4112102

Preview

Coordinates	4112102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H65 Al N3
Calculated formula	C49 H65 Al N3
SMILES	[Al]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C)C.c1ccccc1C.c1ccccc1C
Title of publication	Formation of a Paramagnetic Al Complex and Extrusion of Fe during the Reaction of (Diiminepyridine)Fe with AlR3 (R = Me, Et)
Authors of publication	Jennifer Scott; Sandro Gambarotta; Ilia Korobkov; Quinten Knijnenburg; Bas de Bruin; Peter H. M. Budzelaar
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17204 - 17206
a	10.727 ± 0.006 Å
b	12.871 ± 0.007 Å
c	16.3 ± 0.009 Å
α	90°
β	98.068 ± 0.01°
γ	90°
Cell volume	2228 ± 2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1492
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112102.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112102.cif
63723	2012-08-06	cif/ Adding structures of 4112102 via cif-deposit CGI script.	4112102.cif